54190586
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255
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5.2678
5.4868
8.3937
3.5823
9.6012
6.7116
7.6073
11.1567
3.4013
6.0045
9.337
4.2105
3.2969
5.7456
3.4015
7.4503
8.2275
7.8691
2.9945
7.5027
9.2536
8.5121
2
5.7456
9.9154
9.5421
5.0385
8.446
10.1684
10.587
10.9346
11.9204
12.2679
4.588
2.6769
3.2992
2.7818
8.0167
6.8873
7.3214
8.2832
1.9352
1.3834
2.0648
10.5274
4.6001
4.6001
5.4769
9.944
11.197
10.5834
10.3246
10.9382
9.3695
9.857
12.5303
11.9167
11.6866
12.4834
12.8493
2.9629
0.0484
-1.4829
-2.5396
-0.5174
-1.1763
-3.0262
2.8241
-0.817
1.9803
-2.9355
-0.2288
0.178
1.0144
1.1725
-0.0303
0.5991
1.5326
-1.7306
-1.0289
0.4203
2.3521
-1.8351
-0.9175
1.2247
2.1971
-1.6246
-2.4815
2.9767
-0.6852
-1.6229
-1.7908
-2.7284
-0.7206
0.178
1.784
1.1536
-0.2824
-0.9533
-1.6218
2.9284
-1.2185
-1.8999
-2.4517
1.1253
-1.1862
-2.063
-2.063
3.5547
-0.574
-0.0653
-1.7342
-2.2429
-3.5547
-2.5978
-1.6795
-1.1708
-2.9439
-3.3098
-2.5129
3
3
3
3
8
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8
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9
15
2
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0
Compound
Canonicalized
5
2011.09.13
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
809
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
9
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
1
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
10
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07B3C000000000000000000000016000000000000003C5880000580160000B10000001E00140000000D2CE1980632CE8350040088022DD2D8008208002522002088010E6CC91E6632C4F59B9F3928E7C619DCE987FED8F38EC0000142000A00008000028400140000000000000000
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C22H27N3O8/c1-4-5-6-30-18-8-14(10-26)7-16-19(18)15(11-31-21(23)29)22(32-13(3)28)20-17(9-24(16)33-22)25(20)12(2)27/h7-8,10,15,17,20H,4-6,9,11H2,1-3H3,(H2,23,29)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
PIFOHOAKUABTND-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
461.179815
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C22H27N3O8
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
461.46508
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCCOC1=CC(=CC2=C1C(C3(C4C(N4C(=O)C)CN2O3)OC(=O)C)COC(=O)N)C=O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCCOC1=CC(=CC2=C1C(C3(C4C(N4C(=O)C)CN2O3)OC(=O)C)COC(=O)N)C=O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
138
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
461.179815
33
4
0
4
0
0
0
0
1
6